1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate

C346H431F14N5O20 — CID 158320799

IUPAC1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate
SMILESCCCCCCCCC(=O)Oc1ccc(C#Cc2ccc(C#Cc3ccc(OC(=O)CCCCCCCC)cc3)cc2)cc1.CCCCCCCCC(=O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)CCCCCCCC)cc3)cc2)cc1.CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)c(C(F)(F)F)c2)cc1F.CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)c(F)c2)cc1F.CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)cc2)cc1F.CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)nc2)cc1F.CCCCCCCCCCCCOc1ccc(C#Cc2cnc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)nc2)cc1F.CCCCCCCCOC(=O)c1ccc(C#Cc2cnc(C#Cc3ccc(C(=O)OCCCCCCCC)cc3)nc2)cc1
InChIInChI=1S/C47H59F5O2.C46H59F3O2.C46H60F2O2.C45H59F2NO2.C44H58F2N2O2.C40H46O4.C40H46O2.C38H44N2O4/c1-3-5-7-9-11-13-15-17-19-21-33-53-45-31-27-39(36-43(45)48)24-23-38-25-29-41(42(35-38)47(50,51)52)30-26-40-28-32-46(44(49)37-40)54-34-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-33-50-45-31-27-39(36-43(45)48)24-23-38-25-29-41(42(47)35-38)30-26-40-28-32-46(44(49)37-40)51-34-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-35-49-45-33-31-41(37-43(45)47)29-27-39-23-25-40(26-24-39)28-30-42-32-34-46(44(48)38-42)50-36-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-33-49-44-31-27-38(35-42(44)46)23-24-40-26-30-41(48-37-40)29-25-39-28-32-45(43(47)36-39)50-34-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-31-49-42-28-25-37(33-40(42)45)23-24-39-35-47-44(48-36-39)30-27-38-26-29-43(41(46)34-38)50-32-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-39(41)43-37-29-25-35(26-30-37)23-21-33-17-19-34(20-18-33)22-24-36-27-31-38(32-28-36)44-40(42)16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-39(41)37-29-25-35(26-30-37)23-21-33-17-19-34(20-18-33)22-24-36-27-31-38(32-28-36)40(42)16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-27-43-37(41)34-22-17-31(18-23-34)15-16-33-29-39-36(40-30-33)26-21-32-19-24-35(25-20-32)38(42)44-28-14-12-10-8-6-4-2/h25,27-29,31-32,35-37H,3-22,33-34H2,1-2H3;25,27-29,31-32,35-37H,3-22,33-34H2,1-2H3;23-26,31-34,37-38H,3-22,35-36H2,1-2H3;26-28,30-32,35-37H,3-22,33-34H2,1-2H3;25-26,28-29,33-36H,3-22,31-32H2,1-2H3;17-20,25-32H,3-16H2,1-2H3;17-20,25-32H,3-16H2,1-2H3;17-20,22-25,29-30H,3-14,27-28H2,1-2H3
InChIKeyGOVAQCIAKKMLJP-UHFFFAOYSA-N
MW5246.24 g/mol
LogP94.62
Rot. Bonds168

About 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate

1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate (PubChem CID 158320799) has the molecular formula C346H431F14N5O20 and a molecular weight of 5246.24 g/mol. Its IUPAC name is 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate.

Molecular Properties

Compound Name1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate
PubChem CID158320799
Molecular FormulaC346H431F14N5O20
Molecular Weight5246.24 g/mol
Exact Mass5242.26
IUPAC Name1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate
SMILESCCCCCCCCC(=O)Oc1ccc(C#Cc2ccc(C#Cc3ccc(OC(=O)CCCCCCCC)cc3)cc2)cc1.CCCCCCCCC(=O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)CCCCCCCC)cc3)cc2)cc1.CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)c(C(F)(F)F)c2)cc1F.CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)c(F)c2)cc1F.CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)cc2)cc1F.CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)nc2)cc1F.CCCCCCCCCCCCOc1ccc(C#Cc2cnc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)nc2)cc1F.CCCCCCCCOC(=O)c1ccc(C#Cc2cnc(C#Cc3ccc(C(=O)OCCCCCCCC)cc3)nc2)cc1
InChIInChI=1S/C47H59F5O2.C46H59F3O2.C46H60F2O2.C45H59F2NO2.C44H58F2N2O2.C40H46O4.C40H46O2.C38H44N2O4/c1-3-5-7-9-11-13-15-17-19-21-33-53-45-31-27-39(36-43(45)48)24-23-38-25-29-41(42(35-38)47(50,51)52)30-26-40-28-32-46(44(49)37-40)54-34-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-33-50-45-31-27-39(36-43(45)48)24-23-38-25-29-41(42(47)35-38)30-26-40-28-32-46(44(49)37-40)51-34-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-35-49-45-33-31-41(37-43(45)47)29-27-39-23-25-40(26-24-39)28-30-42-32-34-46(44(48)38-42)50-36-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-33-49-44-31-27-38(35-42(44)46)23-24-40-26-30-41(48-37-40)29-25-39-28-32-45(43(47)36-39)50-34-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-31-49-42-28-25-37(33-40(42)45)23-24-39-35-47-44(48-36-39)30-27-38-26-29-43(41(46)34-38)50-32-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-39(41)43-37-29-25-35(26-30-37)23-21-33-17-19-34(20-18-33)22-24-36-27-31-38(32-28-36)44-40(42)16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-39(41)37-29-25-35(26-30-37)23-21-33-17-19-34(20-18-33)22-24-36-27-31-38(32-28-36)40(42)16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-27-43-37(41)34-22-17-31(18-23-34)15-16-33-29-39-36(40-30-33)26-21-32-19-24-35(25-20-32)38(42)44-28-14-12-10-8-6-4-2/h25,27-29,31-32,35-37H,3-22,33-34H2,1-2H3;25,27-29,31-32,35-37H,3-22,33-34H2,1-2H3;23-26,31-34,37-38H,3-22,35-36H2,1-2H3;26-28,30-32,35-37H,3-22,33-34H2,1-2H3;25-26,28-29,33-36H,3-22,31-32H2,1-2H3;17-20,25-32H,3-16H2,1-2H3;17-20,25-32H,3-16H2,1-2H3;17-20,22-25,29-30H,3-14,27-28H2,1-2H3
InChIKeyGOVAQCIAKKMLJP-UHFFFAOYSA-N
XLogP94.62
TPSA296.09 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds168
Heavy Atoms385
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005246.24
LogP ≤ 594.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate with MolForge

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Related Compounds

4-[4-(2-Pyridinyl)-2-pyrimidinyl]phenyl 3-(trifluoromethyl)benzenecarboxylate
CID 2767848
tert-butyl 4-[3-[4-[difluoro-[4-(2-quinolin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)phenyl]methoxy]phenyl]prop-2-ynyl]piperazine-1-carboxylate
CID 177895786
[(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 54451018
[2-Fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoate
CID 67943966
4-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate
CID 67943967
4-O-[4-(5-prop-2-enoxycarbonylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate
CID 67943993
4-O-[2-fluoro-4-(5-prop-2-enoxycarbonylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate
CID 67943995
4-O-[2-fluoro-4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate
CID 67943997
3-[[4-[(4-Tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
CID 87417686
methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
CID 89523629
methyl 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
CID 89523731
methyl 3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
CID 89523733

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate?
The IUPAC name of 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate (CID 158320799) is 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate.
What is the SMILES notation for 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate?
The canonical SMILES for 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate is CCCCCCCCC(=O)Oc1ccc(C#Cc2ccc(C#Cc3ccc(OC(=O)CCCCCCCC)cc3)cc2)cc1.CCCCCCCCC(=O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)CCCCCCCC)cc3)cc2)cc1.CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)c(C(F)(F)F)c2)cc1F.CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)c(F)c2)cc1F.CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)cc2)cc1F.CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)nc2)cc1F.CCCCCCCCCCCCOc1ccc(C#Cc2cnc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)nc2)cc1F.CCCCCCCCOC(=O)c1ccc(C#Cc2cnc(C#Cc3ccc(C(=O)OCCCCCCCC)cc3)nc2)cc1.
What is the InChIKey of 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate?
The InChIKey is GOVAQCIAKKMLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59F5O2.C46H59F3O2.C46H60F2O2.C45H59F2NO2.C44H58F2N2O2.C40H46O4.C40H46O2.C38H44N2O4/c1-3-5-7-9-11-13-15-17-19-21-33-53-45-31-27-39(36-43(45)48)24-23-38-25-29-41(42(35-38)47(50,51)52)30-26-40-28-32-46(44(49)37-40)54-34-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-33-50-45-31-27-39(36-43(45)48)24-23-38-25-29-41(42(47)35-38)30-26-40-28-32-46(44(49)37-40)51-34-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-35-49-45-33-31-41(37-43(45)47)29-27-39-23-25-40(26-24-39)28-30-42-32-34-46(44(48)38-42)50-36-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-33-49-44-31-27-38(35-42(44)46)23-24-40-26-30-41(48-37-40)29-25-39-28-32-45(43(47)36-39)50-34-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-31-49-42-28-25-37(33-40(42)45)23-24-39-35-47-44(48-36-39)30-27-38-26-29-43(41(46)34-38)50-32-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-39(41)43-37-29-25-35(26-30-37)23-21-33-17-19-34(20-18-33)22-24-36-27-31-38(32-28-36)44-40(42)16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-39(41)37-29-25-35(26-30-37)23-21-33-17-19-34(20-18-33)22-24-36-27-31-38(32-28-36)40(42)16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-27-43-37(41)34-22-17-31(18-23-34)15-16-33-29-39-36(40-30-33)26-21-32-19-24-35(25-20-32)38(42)44-28-14-12-10-8-6-4-2/h25,27-29,31-32,35-37H,3-22,33-34H2,1-2H3;25,27-29,31-32,35-37H,3-22,33-34H2,1-2H3;23-26,31-34,37-38H,3-22,35-36H2,1-2H3;26-28,30-32,35-37H,3-22,33-34H2,1-2H3;25-26,28-29,33-36H,3-22,31-32H2,1-2H3;17-20,25-32H,3-16H2,1-2H3;17-20,25-32H,3-16H2,1-2H3;17-20,22-25,29-30H,3-14,27-28H2,1-2H3.
What are the key properties of 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate?
1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate has a molecular weight of 5246.24 g/mol, XLogP of 94.62, 168 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate is sourced from PubChem (CID 158320799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).